#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2k1s n TYR 2 N 0.00 -1.86 0.22 2.98 4.19 -1.26 -4.91 117.16 116.52 2k1s n TYR 2 Ca 0.00 0.00 0.10 0.00 3.31 0.00 0.00 57.90 61.31 2k1s n TYR 2 Cb 0.00 0.39 0.50 0.00 0.49 0.00 0.00 39.34 40.72 2k1s n TYR 2 CO 0.00 0.00 0.00 0.52 0.91 0.00 0.00 176.86 178.29 2k1s h MET 3 N 0.00 0.00 -0.64 2.98 2.86 -2.00 -3.21 114.93 114.92 2k1s h MET 3 Ca 0.00 0.00 0.11 0.00 -2.06 0.00 0.00 59.70 57.75 2k1s h MET 3 Cb 0.00 0.00 -0.12 0.00 0.06 0.00 0.00 31.60 31.54 2k1s h MET 3 CO 0.00 0.23 -0.37 0.22 1.06 0.00 0.00 176.91 178.05 2k1s h ASP 4 N 0.00 -1.29 0.27 1.22 3.58 -1.99 0.37 116.42 118.59 2k1s h ASP 4 Ca -0.00 0.24 -0.22 0.00 0.42 0.00 0.00 57.03 57.47 2k1s h ASP 4 Cb 0.67 0.63 0.00 0.00 1.72 0.00 0.00 39.33 42.35 2k1s h ASP 4 CO 0.03 -0.31 -0.88 1.62 -2.88 0.00 0.00 179.24 176.82 2k1s h VAL 5 N -0.16 1.38 -0.15 2.25 3.04 -1.94 -1.75 116.25 118.92 2k1s h VAL 5 Ca 0.23 -2.33 -0.02 0.00 -1.01 0.00 0.00 66.70 63.57 2k1s h VAL 5 Cb 0.56 2.31 -0.01 0.00 -2.01 0.00 0.00 31.29 32.15 2k1s h VAL 5 CO -0.72 0.70 0.00 -0.61 -1.01 0.00 0.00 177.57 175.93 2k1s h GLN 6 N 0.27 0.27 -0.58 4.17 4.15 -1.50 -1.17 115.11 120.72 2k1s h GLN 6 Ca -0.07 -0.08 -0.02 0.00 0.77 0.00 0.00 58.65 59.25 2k1s h GLN 6 Cb 1.50 -0.03 -0.03 0.00 0.21 0.00 0.00 27.48 29.14 2k1s h GLN 6 CO 0.16 0.48 0.27 1.49 -1.93 0.00 0.00 178.83 179.30 2k1s h GLU 7 N 0.02 0.81 -0.55 1.69 4.81 -0.30 0.10 114.58 121.15 2k1s h GLU 7 Ca 0.04 -0.10 -0.11 0.00 -0.13 0.00 0.00 59.36 59.07 2k1s h GLU 7 Cb 0.36 -0.16 -0.02 0.00 0.63 0.00 0.00 28.75 29.57 2k1s h GLU 7 CO 0.01 0.63 -0.07 0.00 -0.73 0.00 0.00 179.01 178.84 2k1s h ALA 8 N 1.49 0.75 0.00 2.92 0.00 -1.07 0.14 119.26 123.50 2k1s h ALA 8 Ca 0.20 -0.34 -0.17 0.00 0.00 0.00 0.00 54.91 54.60 2k1s h ALA 8 Cb 0.09 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 17.66 2k1s h ALA 8 CO -0.03 0.64 -0.83 0.87 0.00 0.00 0.00 179.25 179.91 2k1s h LYS 9 N 0.91 0.01 -0.44 0.00 1.57 -0.72 -0.59 116.57 117.30 2k1s h LYS 9 Ca 0.15 -0.02 -0.14 0.00 -1.87 0.00 0.00 60.65 58.77 2k1s h LYS 9 Cb 0.64 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.94 2k1s h LYS 9 CO 0.04 0.83 -0.29 -0.07 -0.57 0.00 0.00 179.45 179.40 2k1s h LEU 10 N 0.01 1.01 -1.26 2.94 3.38 -0.83 -2.31 115.31 118.25 2k1s h LEU 10 Ca -0.01 -0.42 -0.01 0.00 0.09 0.00 0.00 57.88 57.53 2k1s h LEU 10 Cb 1.46 -0.28 -0.03 0.00 0.09 0.00 0.00 40.66 41.89 2k1s h LEU 10 CO 0.11 1.22 0.37 -0.09 0.09 0.00 0.00 178.44 180.13 2k1s h ARG 11 N 0.82 0.88 -0.47 1.13 2.43 -0.53 0.38 114.38 119.02 2k1s h ARG 11 Ca 0.09 -0.08 -0.07 0.00 -0.81 0.00 0.00 59.98 59.11 2k1s h ARG 11 Cb 0.87 -0.18 -0.02 0.00 -0.42 0.00 0.00 29.97 30.22 2k1s h ARG 11 CO 0.08 0.63 0.01 0.22 -1.51 0.00 0.00 179.97 179.40 2k1s h ASP 12 N 0.89 0.80 0.00 -3.80 3.58 -0.81 -3.15 116.42 113.92 2k1s h ASP 12 Ca 0.23 -0.30 -0.37 0.00 0.42 0.00 0.00 57.03 57.01 2k1s h ASP 12 Cb -0.01 -0.21 -0.07 0.00 1.72 0.00 0.00 39.33 40.76 2k1s h ASP 12 CO -0.04 0.90 -2.38 0.29 -2.88 0.00 0.00 179.24 175.13 2k1s n LYS 13 N -4.37 0.72 -1.20 0.28 5.02 -0.90 -4.37 118.16 113.33 2k1s n LYS 13 Ca 0.00 0.06 -0.28 0.00 -2.02 0.00 0.00 58.31 56.08 2k1s n LYS 13 Cb 0.30 -1.50 0.11 0.00 -0.02 0.00 0.00 35.03 33.92 2k1s n LYS 13 CO 0.00 0.00 0.00 -1.33 -0.52 0.00 0.00 177.40 175.55 2k1s n MET 14 N -2.96 2.37 -0.05 1.97 2.81 0.13 -4.50 117.12 116.90 2k1s n MET 14 Ca -0.38 -2.90 -0.12 0.00 -1.81 0.00 0.00 57.70 52.49 2k1s n MET 14 Cb 1.06 -2.14 -0.06 0.00 -0.71 0.00 0.00 33.22 31.38 2k1s n MET 14 CO 0.00 0.00 0.00 -0.09 1.51 0.00 0.00 175.97 177.39 2k1s h ARG 15 N 1.48 0.29 -1.06 0.03 2.43 -1.70 -3.39 114.38 112.47 2k1s h ARG 15 Ca 0.57 -0.09 -0.36 0.00 -0.81 0.00 0.00 59.98 59.28 2k1s h ARG 15 Cb 1.66 -0.03 -0.32 0.00 -0.42 0.00 0.00 29.97 30.86 2k1s h ARG 15 CO 1.27 0.51 -0.94 0.41 -1.51 0.00 0.00 179.97 179.71 2k1s n GLY 16 N -0.30 2.12 0.08 2.80 0.00 -1.26 -4.90 105.19 103.73 2k1s n GLY 16 Ca -0.05 -1.04 -0.09 0.00 0.00 0.00 0.00 46.02 44.84 2k1s n GLY 16 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 2k1s n THR 17 N 0.07 1.02 0.00 2.61 -2.24 -1.26 -5.00 114.28 109.48 2k1s n THR 17 Ca 0.13 -0.57 0.00 0.00 -2.27 0.00 0.00 64.05 61.33 2k1s n THR 17 Cb 0.74 -0.74 0.00 0.00 -2.10 0.00 0.00 70.33 68.23 2k1s n THR 17 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 2k1s n GLY 18 N 2.21 0.73 3.51 3.38 0.00 -1.26 -5.04 105.19 108.73 2k1s n GLY 18 Ca -0.26 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.33 2k1s n GLY 18 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2k1s s VAL 19 N -0.57 4.88 -0.71 1.61 1.01 -1.26 -4.34 120.40 121.02 2k1s s VAL 19 Ca 0.00 -0.00 -0.26 0.00 0.00 0.00 0.00 61.98 61.72 2k1s s VAL 19 Cb 0.00 -4.18 0.04 0.00 0.00 0.00 0.00 36.38 32.24 2k1s s VAL 19 CO 0.00 -0.58 1.19 -0.44 0.00 0.00 0.00 175.10 175.27 2k1s s SER 20 N 2.00 6.19 -0.70 3.32 0.01 -0.18 -4.84 113.70 119.49 2k1s s SER 20 Ca 0.20 -0.54 -0.27 0.00 1.31 0.00 0.00 55.95 56.65 2k1s s SER 20 Cb -0.15 -2.52 0.02 0.00 0.21 0.00 0.00 66.02 63.58 2k1s s SER 20 CO 0.18 -1.71 1.36 -0.69 0.41 0.00 0.00 173.24 172.79 2k1s s VAL 21 N 5.25 3.69 -0.15 3.43 1.01 -1.26 -0.94 120.40 131.42 2k1s s VAL 21 Ca 0.32 0.43 -0.05 0.00 0.00 0.00 0.00 61.98 62.68 2k1s s VAL 21 Cb -0.10 -4.74 -0.03 0.00 0.00 0.00 0.00 36.38 31.50 2k1s s VAL 21 CO 0.15 -1.65 0.02 -0.89 0.00 0.00 0.00 175.10 172.72 2k1s s THR 22 N 6.17 4.42 -0.19 3.92 2.01 0.33 -4.96 115.64 127.34 2k1s s THR 22 Ca 0.41 -0.18 -0.15 0.00 0.31 0.00 0.00 61.69 62.08 2k1s s THR 22 Cb -0.09 -2.95 -0.04 0.00 0.01 0.00 0.00 72.50 69.44 2k1s s THR 22 CO 0.17 0.51 0.38 -0.60 -0.69 0.00 0.00 174.62 174.38 2k1s s ARG 23 N 0.08 4.20 -0.20 4.92 6.06 -1.26 -0.11 118.95 132.63 2k1s s ARG 23 Ca 0.03 0.18 0.00 0.00 -2.50 0.00 0.00 55.73 53.44 2k1s s ARG 23 Cb -0.13 -3.51 0.05 0.00 0.06 0.00 0.00 34.95 31.42 2k1s s ARG 23 CO 0.02 0.03 -0.07 0.45 -2.50 0.00 0.00 175.30 173.23 2k1s s SER 24 N 0.90 3.31 1.64 -2.12 0.15 -0.73 -4.99 113.70 111.86 2k1s s SER 24 Ca 0.19 -0.88 0.00 0.00 0.70 0.00 0.00 55.95 55.95 2k1s s SER 24 Cb -0.14 -1.09 0.00 0.00 -1.71 0.00 0.00 66.02 63.07 2k1s s SER 24 CO 0.07 -0.18 0.00 0.61 1.20 0.00 0.00 173.24 174.94 2k1s n GLY 25 N 4.75 0.95 0.71 9.45 0.00 -1.26 -1.54 105.19 118.26 2k1s n GLY 25 Ca -0.13 0.49 0.06 0.00 0.00 0.00 0.00 46.02 46.44 2k1s n GLY 25 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 2k1s n ASP 26 N 10.57 1.51 -4.08 1.61 2.03 -1.26 -5.03 116.55 121.90 2k1s n ASP 26 Ca 0.00 -3.15 -0.10 0.00 0.52 0.00 0.00 54.79 52.06 2k1s n ASP 26 Cb 0.00 -0.43 -0.11 0.00 -0.72 0.00 0.00 41.12 39.86 2k1s n ASP 26 CO 0.00 0.00 0.00 0.54 -1.92 0.00 0.00 177.20 175.82 2k1s s ASN 27 N -2.69 0.71 -0.19 1.67 2.20 -0.59 -4.56 114.94 111.50 2k1s s ASN 27 Ca 0.33 -0.76 -0.04 0.00 -0.94 0.00 0.00 52.86 51.45 2k1s s ASN 27 Cb 0.33 0.10 -0.02 0.00 -2.00 0.00 0.00 41.25 39.66 2k1s s ASN 27 CO -0.07 -0.38 -0.03 -0.63 -2.94 0.00 0.00 177.10 173.05 2k1s s ILE 28 N -2.55 3.77 -0.32 0.54 1.01 -0.05 -1.77 121.20 121.81 2k1s s ILE 28 Ca -0.02 -0.38 -0.09 0.00 0.00 0.00 0.00 60.65 60.16 2k1s s ILE 28 Cb -0.02 -2.68 0.01 0.00 0.01 0.00 0.00 42.46 39.78 2k1s s ILE 28 CO -0.04 0.45 0.14 -0.63 0.00 0.00 0.00 174.94 174.86 2k1s s ILE 29 N 0.89 4.31 -0.67 2.92 1.09 0.84 0.13 121.20 130.71 2k1s s ILE 29 Ca -0.00 -0.67 -0.21 0.00 -1.10 0.00 0.00 60.65 58.66 2k1s s ILE 29 Cb -0.14 -3.28 0.08 0.00 -1.06 0.00 0.00 42.46 38.06 2k1s s ILE 29 CO 0.02 -0.02 0.92 -0.76 -0.10 0.00 0.00 174.94 175.00 2k1s s LEU 30 N 1.54 4.66 -0.89 2.97 1.02 0.73 -0.51 118.68 128.20 2k1s s LEU 30 Ca 0.03 -1.18 -0.22 0.00 0.02 0.00 0.00 54.13 52.78 2k1s s LEU 30 Cb -0.18 -2.39 0.08 0.00 0.02 0.00 0.00 46.19 43.72 2k1s s LEU 30 CO 0.05 -1.34 1.24 0.20 0.02 0.00 0.00 176.35 176.51 2k1s s ASN 31 N 3.67 6.45 -0.38 2.29 -0.87 -0.12 -1.85 114.94 124.13 2k1s s ASN 31 Ca 0.21 -1.45 -0.05 0.00 -1.57 0.00 0.00 52.86 50.00 2k1s s ASN 31 Cb -0.17 -2.48 0.08 0.00 -0.02 0.00 0.00 41.25 38.65 2k1s s ASN 31 CO 0.08 -1.39 0.16 -0.32 -2.57 0.00 0.00 177.10 173.06 2k1s s MET 32 N 4.14 2.32 0.22 -0.60 1.75 -0.60 -1.01 119.30 125.52 2k1s s MET 32 Ca 0.36 -1.53 -0.32 0.00 -1.25 0.00 0.00 55.69 52.95 2k1s s MET 32 Cb -0.05 -3.52 -0.13 0.00 2.84 0.00 0.00 34.83 33.97 2k1s s MET 32 CO -0.03 -0.89 1.63 -2.30 -0.65 0.00 0.00 175.02 172.77 2k1s n PRO 33 N 4.71 2.52 0.09 4.11 -0.02 -1.26 0.34 135.00 145.49 2k1s n PRO 33 Ca -0.08 0.91 0.06 0.00 -2.02 0.00 0.00 63.50 62.37 2k1s n PRO 33 Cb 0.43 -2.70 0.34 0.00 -0.02 0.00 0.00 33.50 31.55 2k1s n PRO 33 CO 0.00 0.00 0.00 0.27 1.98 0.00 0.00 175.50 177.75 2k1s n ASN 34 N 3.27 0.33 -0.13 2.55 2.04 -1.22 -1.27 115.26 120.82 2k1s n ASN 34 Ca 0.14 0.65 -0.02 0.00 -0.44 0.00 0.00 54.58 54.91 2k1s n ASN 34 Cb 0.33 -0.69 0.21 0.00 -2.53 0.00 0.00 39.78 37.10 2k1s n ASN 34 CO 0.00 0.00 0.00 -1.13 -0.44 0.00 0.00 177.26 175.69 2k1s h ASN 35 N 0.00 0.76 0.25 0.53 -0.00 -1.83 -1.05 115.58 114.24 2k1s h ASN 35 Ca 0.00 -0.12 0.00 0.00 -0.00 0.00 0.00 56.30 56.18 2k1s h ASN 35 Cb 0.00 -0.20 0.00 0.00 -0.00 0.00 0.00 38.32 38.13 2k1s h ASN 35 CO 0.00 0.72 -0.97 1.33 -0.00 0.00 0.00 177.43 178.51 2k1s n VAL 36 N -4.30 0.06 -0.08 2.57 0.24 -0.40 -4.28 118.33 112.15 2k1s n VAL 36 Ca 0.04 -0.11 -0.17 0.00 -2.04 0.00 0.00 64.34 62.06 2k1s n VAL 36 Cb 0.20 0.51 -0.13 0.00 -1.47 0.00 0.00 33.84 32.96 2k1s n VAL 36 CO 0.00 0.00 0.00 0.74 -2.14 0.00 0.00 176.83 175.43 2k1s h THR 37 N 0.00 1.45 -2.89 3.34 2.02 -1.45 -3.31 112.91 112.08 2k1s h THR 37 Ca 0.00 -2.29 -0.60 0.00 0.77 0.00 0.00 66.41 64.28 2k1s h THR 37 Cb 0.61 2.95 -0.10 0.00 -1.74 0.00 0.00 68.15 69.87 2k1s h THR 37 CO 0.00 0.51 -0.63 -0.36 0.37 0.00 0.00 175.52 175.41 2k1s s PHE 38 N -2.28 2.97 0.00 3.16 0.08 -0.42 -3.75 117.98 117.73 2k1s s PHE 38 Ca -0.22 -0.08 0.00 0.00 0.12 0.00 0.00 56.93 56.75 2k1s s PHE 38 Cb 0.00 -1.45 0.00 0.00 -0.57 0.00 0.00 43.02 41.01 2k1s s PHE 38 CO 0.66 0.51 0.78 -3.47 -0.10 0.00 0.00 175.22 173.60 2k1s n ASP 39 N -0.08 0.00 0.00 1.36 -0.08 0.52 -4.69 116.55 113.58 2k1s n ASP 39 Ca -0.09 0.84 0.00 0.00 -1.51 0.00 0.00 54.79 54.02 2k1s n ASP 39 Cb 0.54 -0.41 0.00 0.00 2.34 0.00 0.00 41.12 43.60 2k1s n ASP 39 CO 0.00 0.00 0.00 -1.54 0.12 0.00 0.00 177.20 175.78 2k1s n SER 40 N -1.72 0.00 0.00 1.67 3.41 -1.26 -5.01 113.62 110.71 2k1s n SER 40 Ca 0.00 0.07 0.00 0.00 -0.26 0.00 0.00 58.87 58.68 2k1s n SER 40 Cb 0.00 -0.33 0.00 0.00 -0.26 0.00 0.00 64.21 63.62 2k1s n SER 40 CO 0.00 0.00 0.00 -1.54 -0.16 0.00 0.00 175.04 173.34 2k1s n SER 41 N -2.03 0.00 -1.17 4.04 3.41 -1.26 -4.94 113.62 111.66 2k1s n SER 41 Ca 0.00 -0.03 -0.04 0.00 -0.26 0.00 0.00 58.87 58.54 2k1s n SER 41 Cb 0.00 0.00 0.05 0.00 -0.26 0.00 0.00 64.21 64.00 2k1s n SER 41 CO 0.00 0.00 0.00 -0.24 -0.16 0.00 0.00 175.04 174.64 2k1s n SER 42 N 0.00 2.93 -0.97 4.04 2.88 -1.26 -4.74 113.62 116.49 2k1s n SER 42 Ca 0.00 -2.32 -0.13 0.00 -1.33 0.00 0.00 58.87 55.09 2k1s n SER 42 Cb 0.01 -0.57 -0.05 0.00 -0.75 0.00 0.00 64.21 62.85 2k1s n SER 42 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 2k1s n ALA 43 N 0.14 -0.19 -2.60 -1.46 0.00 -1.26 -4.94 120.51 110.20 2k1s n ALA 43 Ca 0.12 0.21 -0.43 0.00 0.00 0.00 0.00 53.44 53.33 2k1s n ALA 43 Cb 0.70 -1.65 -0.02 0.00 0.00 0.00 0.00 19.45 18.48 2k1s n ALA 43 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 2k1s s THR 44 N -2.25 4.23 -0.31 0.00 2.01 -1.26 -4.98 115.64 113.08 2k1s s THR 44 Ca 0.00 1.21 -0.29 0.00 0.31 0.00 0.00 61.69 62.92 2k1s s THR 44 Cb 0.00 -4.59 0.00 0.00 0.01 0.00 0.00 72.50 67.92 2k1s s THR 44 CO 0.00 -0.98 1.35 -0.76 -0.69 0.00 0.00 174.62 173.54 2k1s s LEU 45 N 4.38 3.83 0.49 4.42 1.43 -1.26 -0.35 118.68 131.62 2k1s s LEU 45 Ca 0.47 1.17 -0.09 0.00 -1.03 0.00 0.00 54.13 54.65 2k1s s LEU 45 Cb -0.07 -3.54 -0.05 0.00 0.03 0.00 0.00 46.19 42.56 2k1s s LEU 45 CO 0.31 -1.16 0.86 -1.59 0.23 0.00 0.00 176.35 174.99 2k1s s LYS 46 N 4.36 3.68 0.25 1.70 -2.85 -1.25 -4.79 119.74 120.85 2k1s s LYS 46 Ca 0.59 0.50 -0.07 0.00 -1.00 0.00 0.00 55.97 55.98 2k1s s LYS 46 Cb -0.17 -2.29 0.44 0.00 -2.06 0.00 0.00 37.83 33.76 2k1s s LYS 46 CO 0.25 -0.24 1.63 -1.35 0.10 0.00 0.00 175.35 175.74 2k1s h PRO 47 N 0.51 0.09 -0.15 1.78 0.11 -1.95 0.34 132.00 132.72 2k1s h PRO 47 Ca -0.46 -0.01 0.02 0.00 0.11 0.00 0.00 66.00 65.66 2k1s h PRO 47 Cb 1.19 -0.02 -0.02 0.00 0.11 0.00 0.00 31.00 32.27 2k1s h PRO 47 CO 0.62 0.06 0.04 0.00 -0.21 0.00 0.00 178.00 178.51 2k1s h ALA 48 N 1.73 0.16 -0.53 -0.75 0.00 -1.93 0.11 119.26 118.03 2k1s h ALA 48 Ca 0.42 0.02 -0.11 0.00 0.00 0.00 0.00 54.91 55.24 2k1s h ALA 48 Cb 0.74 0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.53 2k1s h ALA 48 CO -0.69 -0.40 -0.11 0.78 0.00 0.00 0.00 179.25 178.83 2k1s h GLY 49 N 0.11 1.09 0.97 0.00 0.00 -1.21 -1.46 103.07 102.57 2k1s h GLY 49 Ca 0.07 -0.89 -0.00 0.00 0.00 0.00 0.00 47.33 46.50 2k1s h GLY 49 CO -0.08 0.82 0.18 0.00 0.00 0.00 0.00 176.54 177.46 2k1s h ALA 50 N 0.92 0.39 -0.58 3.60 0.00 -0.11 0.74 119.26 124.22 2k1s h ALA 50 Ca 0.14 -0.05 -0.05 0.00 0.00 0.00 0.00 54.91 54.94 2k1s h ALA 50 Cb 0.68 -0.12 -0.03 0.00 0.00 0.00 0.00 17.79 18.32 2k1s h ALA 50 CO 0.05 -0.11 0.15 -0.91 0.00 0.00 0.00 179.25 178.43 2k1s h ASN 51 N 0.39 0.83 0.25 0.00 2.35 -0.72 0.49 115.58 119.18 2k1s h ASN 51 Ca 0.11 -0.15 -0.01 0.00 -0.55 0.00 0.00 56.30 55.70 2k1s h ASN 51 Cb 0.02 -0.22 0.00 0.00 0.05 0.00 0.00 38.32 38.17 2k1s h ASN 51 CO -0.02 0.81 -0.12 0.74 -1.65 0.00 0.00 177.43 177.19 2k1s h THR 52 N 0.86 0.78 -0.81 2.81 2.02 -0.80 -1.53 112.91 116.24 2k1s h THR 52 Ca 0.19 -0.18 0.00 0.00 0.77 0.00 0.00 66.41 67.19 2k1s h THR 52 Cb 0.30 0.89 -0.04 0.00 -1.74 0.00 0.00 68.15 67.56 2k1s h THR 52 CO -0.00 0.04 0.51 -0.07 0.37 0.00 0.00 175.52 176.37 2k1s h LEU 53 N -0.43 0.96 -0.46 2.58 3.38 -0.61 -1.45 115.31 119.28 2k1s h LEU 53 Ca -0.03 -0.04 0.03 0.00 0.09 0.00 0.00 57.88 57.92 2k1s h LEU 53 Cb 0.32 -0.24 -0.04 0.00 0.09 0.00 0.00 40.66 40.80 2k1s h LEU 53 CO 0.06 0.72 0.25 0.74 0.09 0.00 0.00 178.44 180.29 2k1s h THR 54 N 1.11 1.00 -0.71 0.22 2.02 -0.73 0.24 112.91 116.06 2k1s h THR 54 Ca 0.29 -0.17 -0.04 0.00 0.77 0.00 0.00 66.41 67.26 2k1s h THR 54 Cb -0.08 0.46 -0.03 0.00 -1.74 0.00 0.00 68.15 66.76 2k1s h THR 54 CO -0.06 0.09 0.29 1.23 0.37 0.00 0.00 175.52 177.44 2k1s h GLY 55 N 0.50 1.14 0.95 2.16 0.00 -0.45 -1.48 103.07 105.89 2k1s h GLY 55 Ca 0.19 -0.62 -0.01 0.00 0.00 0.00 0.00 47.33 46.90 2k1s h GLY 55 CO -0.12 0.58 0.14 -2.08 0.00 0.00 0.00 176.54 175.06 2k1s h VAL 56 N 1.02 1.12 -0.20 4.60 2.07 -0.88 -2.64 116.25 121.35 2k1s h VAL 56 Ca 0.24 -0.33 -0.01 0.00 0.82 0.00 0.00 66.70 67.41 2k1s h VAL 56 Cb 0.20 0.88 -0.01 0.00 -1.52 0.00 0.00 31.29 30.84 2k1s h VAL 56 CO -0.02 0.12 0.08 0.00 0.02 0.00 0.00 177.57 177.77 2k1s h ALA 57 N 1.01 1.77 0.77 1.67 0.00 -0.67 0.07 119.26 123.88 2k1s h ALA 57 Ca 0.09 -0.06 -0.04 0.00 0.00 0.00 0.00 54.91 54.90 2k1s h ALA 57 Cb 0.07 -0.09 0.01 0.00 0.00 0.00 0.00 17.79 17.78 2k1s h ALA 57 CO -0.01 0.19 -0.37 0.52 0.00 0.00 0.00 179.25 179.58 2k1s h MET 58 N 0.28 -0.99 -0.06 0.00 2.86 -0.92 1.00 114.93 117.09 2k1s h MET 58 Ca 0.07 0.07 -0.06 0.00 -2.06 0.00 0.00 59.70 57.72 2k1s h MET 58 Cb 0.06 0.23 -0.01 0.00 0.06 0.00 0.00 31.60 31.94 2k1s h MET 58 CO -0.01 -0.65 -0.23 0.28 1.06 0.00 0.00 176.91 177.36 2k1s h VAL 59 N -1.14 1.20 -0.19 -2.22 2.07 -1.23 -2.30 116.25 112.44 2k1s h VAL 59 Ca -0.11 -0.91 -0.05 0.00 0.82 0.00 0.00 66.70 66.45 2k1s h VAL 59 Cb 0.81 1.41 -0.01 0.00 -1.52 0.00 0.00 31.29 31.99 2k1s h VAL 59 CO 0.17 0.27 -0.08 0.25 0.02 0.00 0.00 177.57 178.20 2k1s h LEU 60 N 0.09 0.40 -1.54 2.57 6.46 -0.92 -3.18 115.31 119.18 2k1s h LEU 60 Ca 0.01 -0.40 -0.05 0.00 -0.12 0.00 0.00 57.88 57.32 2k1s h LEU 60 Cb 0.46 -0.11 -0.01 0.00 -0.73 0.00 0.00 40.66 40.27 2k1s h LEU 60 CO 0.03 0.71 -0.24 0.50 -0.62 0.00 0.00 178.44 178.83 2k1s h LYS 61 N 0.09 0.00 0.00 1.25 3.64 -0.28 -2.08 116.57 119.19 2k1s h LYS 61 Ca 0.04 0.00 -0.04 0.00 -1.27 0.00 0.00 60.65 59.39 2k1s h LYS 61 Cb 0.56 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 32.37 2k1s h LYS 61 CO 0.03 0.24 -0.18 0.93 -2.27 0.00 0.00 179.45 178.20 2k1s h GLU 62 N 0.00 0.00 -2.75 1.90 4.39 -1.41 -3.33 114.58 113.39 2k1s h GLU 62 Ca -0.00 0.00 -0.60 0.00 0.34 0.00 0.00 59.36 59.10 2k1s h GLU 62 Cb 0.43 0.00 -0.40 0.00 -0.10 0.00 0.00 28.75 28.69 2k1s h GLU 62 CO 0.03 0.18 -0.81 0.71 -1.16 0.00 0.00 179.01 177.96 2k1s s TYR 63 N -4.49 1.63 -2.00 4.33 2.02 -0.78 -5.01 117.35 113.05 2k1s s TYR 63 Ca -0.04 -2.30 0.22 0.00 -0.37 0.00 0.00 57.07 54.57 2k1s s TYR 63 Cb 0.15 -1.50 1.29 0.00 -0.40 0.00 0.00 41.96 41.50 2k1s s TYR 63 CO 0.67 -0.78 1.78 -0.35 -1.57 0.00 0.00 175.55 175.30 2k1s n PRO 64 N 3.32 0.93 -0.51 -1.71 -0.04 -1.23 -3.28 135.00 132.47 2k1s n PRO 64 Ca 0.16 0.00 -0.02 0.00 -0.04 0.00 0.00 63.50 63.60 2k1s n PRO 64 Cb 0.38 -1.36 0.16 0.00 -0.04 0.00 0.00 33.50 32.64 2k1s n PRO 64 CO 0.00 0.00 0.00 0.36 -0.04 0.00 0.00 175.50 175.82 2k1s n LYS 65 N -0.86 2.48 -3.74 0.54 2.85 -1.26 -4.84 118.16 113.33 2k1s n LYS 65 Ca 0.16 -1.55 -0.36 0.00 -1.05 0.00 0.00 58.31 55.51 2k1s n LYS 65 Cb 0.07 -1.78 -0.07 0.00 -0.65 0.00 0.00 35.03 32.61 2k1s n LYS 65 CO 0.00 0.00 0.00 0.95 -0.05 0.00 0.00 177.40 178.30 2k1s s THR 66 N -1.80 5.39 -0.17 0.58 -4.23 -1.21 -0.70 115.64 113.51 2k1s s THR 66 Ca 0.28 0.32 -0.29 0.00 -1.18 0.00 0.00 61.69 60.82 2k1s s THR 66 Cb 0.22 -3.49 -0.01 0.00 1.34 0.00 0.00 72.50 70.56 2k1s s THR 66 CO 0.07 0.52 1.15 0.00 -0.54 0.00 0.00 174.62 175.82 2k1s s ALA 67 N -0.33 3.63 -0.97 3.99 0.00 0.31 -4.85 121.76 123.53 2k1s s ALA 67 Ca 0.14 0.37 -0.14 0.00 0.00 0.00 0.00 51.96 52.33 2k1s s ALA 67 Cb -0.12 -3.56 0.20 0.00 0.00 0.00 0.00 23.12 19.64 2k1s s ALA 67 CO 0.03 -1.02 1.04 0.08 0.00 0.00 0.00 175.76 175.88 2k1s s VAL 68 N 3.09 5.39 -0.52 0.00 1.01 0.46 -2.49 120.40 127.34 2k1s s VAL 68 Ca 0.50 -2.48 -0.20 0.00 0.00 0.00 0.00 61.98 59.80 2k1s s VAL 68 Cb -0.19 -4.65 0.05 0.00 0.00 0.00 0.00 36.38 31.60 2k1s s VAL 68 CO 0.13 -1.28 0.70 0.21 0.00 0.00 0.00 175.10 174.86 2k1s s ASN 69 N 2.45 6.25 -0.46 3.32 2.47 -1.00 -0.08 114.94 127.89 2k1s s ASN 69 Ca 0.28 -0.79 -0.07 0.00 0.42 0.00 0.00 52.86 52.70 2k1s s ASN 69 Cb -0.08 -2.32 0.12 0.00 -1.45 0.00 0.00 41.25 37.52 2k1s s ASN 69 CO -0.08 -0.97 0.31 -0.69 -3.72 0.00 0.00 177.10 171.96 2k1s s VAL 70 N 2.92 3.95 -0.40 -5.21 1.01 0.11 -0.72 120.40 122.06 2k1s s VAL 70 Ca 0.18 -1.90 -0.06 0.00 0.00 0.00 0.00 61.98 60.20 2k1s s VAL 70 Cb -0.18 -3.63 0.09 0.00 0.00 0.00 0.00 36.38 32.67 2k1s s VAL 70 CO 0.13 -0.76 0.21 -0.63 0.00 0.00 0.00 175.10 174.06 2k1s s ILE 71 N 1.25 3.66 -0.55 2.22 -1.09 -0.58 -1.98 121.20 124.13 2k1s s ILE 71 Ca 0.07 -1.71 -0.21 0.00 -2.23 0.00 0.00 60.65 56.57 2k1s s ILE 71 Cb -0.25 -3.35 0.06 0.00 -1.58 0.00 0.00 42.46 37.34 2k1s s ILE 71 CO -0.02 -0.55 0.78 -0.83 -1.23 0.00 0.00 174.94 173.09 2k1s s GLY 72 N 1.94 1.60 0.19 6.18 0.00 -1.25 -0.49 107.32 115.49 2k1s s GLY 72 Ca 0.04 -1.63 -0.17 0.00 0.00 0.00 0.00 44.72 42.97 2k1s s GLY 72 CO -0.01 1.76 0.64 -0.19 0.00 0.00 0.00 173.10 175.30 2k1s s TYR 73 N 3.27 3.61 -0.30 1.90 2.02 0.10 -4.24 117.35 123.72 2k1s s TYR 73 Ca 0.21 1.23 0.00 0.00 -0.37 0.00 0.00 57.07 58.13 2k1s s TYR 73 Cb -0.17 -2.50 0.14 0.00 -0.40 0.00 0.00 41.96 39.03 2k1s s TYR 73 CO 0.14 0.37 0.31 -0.08 -1.57 0.00 0.00 175.55 174.71 2k1s s THR 74 N -1.52 -0.39 0.05 -0.71 -1.32 -0.97 -2.13 115.64 108.64 2k1s s THR 74 Ca 0.41 -0.57 -0.30 0.00 -1.21 0.00 0.00 61.69 60.02 2k1s s THR 74 Cb -0.16 -0.95 -0.09 0.00 -1.51 0.00 0.00 72.50 69.80 2k1s s THR 74 CO 0.20 -0.49 1.87 -0.62 -2.21 0.00 0.00 174.62 173.37 2k1s s ASP 75 N 2.22 6.48 -0.26 8.08 -1.08 -1.26 -3.24 116.67 127.61 2k1s s ASP 75 Ca 0.10 2.62 -0.15 0.00 -0.52 0.00 0.00 52.55 54.61 2k1s s ASP 75 Cb -0.14 -2.54 0.08 0.00 -1.46 0.00 0.00 42.92 38.85 2k1s s ASP 75 CO -0.29 -1.01 0.64 -0.44 0.52 0.00 0.00 175.17 174.59 2k1s s SER 76 N 3.73 -0.87 -0.06 -0.34 0.01 -1.26 -4.96 113.70 109.94 2k1s s SER 76 Ca 0.84 1.41 0.20 0.00 1.31 0.00 0.00 55.95 59.71 2k1s s SER 76 Cb -0.42 1.28 0.70 0.00 0.21 0.00 0.00 66.02 67.79 2k1s s SER 76 CO 0.38 -0.23 1.60 1.07 0.41 0.00 0.00 173.24 176.46 2k1s n THR 77 N 4.29 1.46 0.00 1.44 5.66 -1.26 -4.86 114.28 121.01 2k1s n THR 77 Ca -0.21 -1.09 0.00 0.00 -3.05 0.00 0.00 64.05 59.70 2k1s n THR 77 Cb 0.58 0.29 0.00 0.00 -1.55 0.00 0.00 70.33 69.65 2k1s n THR 77 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 2k1s n GLY 78 N 1.39 0.74 3.55 1.09 0.00 -1.26 -4.93 105.19 105.77 2k1s n GLY 78 Ca 0.25 -0.22 -0.39 0.00 0.00 0.00 0.00 46.02 45.66 2k1s n GLY 78 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 2k1s s GLY 79 N 0.00 0.40 0.33 -0.02 0.00 -1.26 -4.85 107.32 101.92 2k1s s GLY 79 Ca 0.00 -0.87 0.05 0.00 0.00 0.00 0.00 44.72 43.89 2k1s s GLY 79 CO 0.00 3.19 1.83 0.45 0.00 0.00 0.00 173.10 178.57 2k1s h HIS 80 N 13.47 0.48 -0.40 1.90 -0.00 -1.91 -0.10 115.15 128.59 2k1s h HIS 80 Ca -0.26 -0.07 -0.06 0.00 -0.00 0.00 0.00 60.37 59.98 2k1s h HIS 80 Cb 1.13 -0.13 -0.02 0.00 -0.00 0.00 0.00 27.41 28.39 2k1s h HIS 80 CO 1.07 0.55 0.00 0.38 -0.00 0.00 0.00 177.93 179.94 2k1s h ASP 81 N 0.42 0.61 -0.13 2.45 2.03 -1.99 0.41 116.42 120.22 2k1s h ASP 81 Ca 0.08 -0.13 -0.15 0.00 -0.73 0.00 0.00 57.03 56.10 2k1s h ASP 81 Cb 0.45 -0.16 -0.01 0.00 -0.83 0.00 0.00 39.33 38.78 2k1s h ASP 81 CO 0.03 0.68 -0.46 -0.07 -1.03 0.00 0.00 179.24 178.39 2k1s h LEU 82 N 0.61 0.74 -0.46 0.15 3.38 -1.67 -2.31 115.31 115.76 2k1s h LEU 82 Ca 0.13 -0.36 -0.03 0.00 0.09 0.00 0.00 57.88 57.71 2k1s h LEU 82 Cb 0.38 -0.21 -0.02 0.00 0.09 0.00 0.00 40.66 40.90 2k1s h LEU 82 CO 0.01 1.09 0.19 0.78 0.09 0.00 0.00 178.44 180.60 2k1s h ASN 83 N 0.55 0.63 -0.59 -0.43 -0.26 -0.09 0.18 115.58 115.57 2k1s h ASN 83 Ca 0.03 -0.17 0.01 0.00 -0.56 0.00 0.00 56.30 55.62 2k1s h ASN 83 Cb 1.01 -0.16 -0.03 0.00 -1.06 0.00 0.00 38.32 38.07 2k1s h ASN 83 CO 0.09 0.62 0.39 0.24 -1.06 0.00 0.00 177.43 177.72 2k1s h MET 84 N 0.60 0.77 0.08 0.81 2.86 -0.15 0.56 114.93 120.45 2k1s h MET 84 Ca 0.15 -0.05 -0.00 0.00 -2.06 0.00 0.00 59.70 57.74 2k1s h MET 84 Cb 0.19 -0.17 0.00 0.00 0.06 0.00 0.00 31.60 31.68 2k1s h MET 84 CO -0.01 0.51 -0.04 0.00 1.06 0.00 0.00 176.91 178.42 2k1s h ARG 85 N 0.79 -0.11 -0.97 1.72 3.08 -0.82 -0.91 114.38 117.16 2k1s h ARG 85 Ca 0.22 0.01 0.00 0.00 0.07 0.00 0.00 59.98 60.28 2k1s h ARG 85 Cb -0.08 0.02 -0.05 0.00 0.08 0.00 0.00 29.97 29.95 2k1s h ARG 85 CO -0.05 0.25 0.61 -0.07 -1.07 0.00 0.00 179.97 179.64 2k1s h LEU 86 N -0.48 1.15 -0.38 3.04 -0.00 -0.61 0.20 115.31 118.22 2k1s h LEU 86 Ca -0.01 -0.05 0.02 0.00 -0.00 0.00 0.00 57.88 57.83 2k1s h LEU 86 Cb 0.41 -0.29 -0.03 0.00 -0.00 0.00 0.00 40.66 40.75 2k1s h LEU 86 CO 0.02 0.86 0.22 -1.28 -0.00 0.00 0.00 178.44 178.26 2k1s h SER 87 N 1.33 0.35 -0.33 -0.43 0.87 0.15 0.75 113.55 116.24 2k1s h SER 87 Ca 0.35 0.01 -0.04 0.00 -1.23 0.00 0.00 61.79 60.88 2k1s h SER 87 Cb -0.10 -0.07 -0.01 0.00 -0.44 0.00 0.00 62.40 61.78 2k1s h SER 87 CO -0.07 0.25 0.05 -0.61 -0.53 0.00 0.00 176.83 175.92 2k1s h GLN 88 N 0.45 0.55 -0.30 2.24 5.75 -0.56 -1.50 115.11 121.74 2k1s h GLN 88 Ca 0.15 -0.15 0.06 0.00 -0.15 0.00 0.00 58.65 58.57 2k1s h GLN 88 Cb 0.02 -0.06 -0.06 0.00 1.07 0.00 0.00 27.48 28.44 2k1s h GLN 88 CO -0.08 0.63 -0.12 1.96 -2.65 0.00 0.00 178.83 178.58 2k1s h GLN 89 N 0.38 -0.07 -0.39 1.69 1.08 -0.24 0.28 115.11 117.84 2k1s h GLN 89 Ca 0.10 0.00 -0.06 0.00 -1.45 0.00 0.00 58.65 57.25 2k1s h GLN 89 Cb 0.35 0.02 -0.01 0.00 -0.05 0.00 0.00 27.48 27.78 2k1s h GLN 89 CO 0.01 -0.05 0.02 0.00 -0.95 0.00 0.00 178.83 177.86 2k1s h ARG 90 N -0.07 0.68 -0.55 1.46 3.08 -0.75 0.39 114.38 118.62 2k1s h ARG 90 Ca 0.15 -0.21 -0.08 0.00 0.07 0.00 0.00 59.98 59.91 2k1s h ARG 90 Cb 0.30 -0.07 -0.02 0.00 0.08 0.00 0.00 29.97 30.26 2k1s h ARG 90 CO -0.34 0.76 0.01 0.00 -1.07 0.00 0.00 179.97 179.33 2k1s h ALA 91 N 0.89 0.74 -0.22 0.04 0.00 -0.98 -2.53 119.26 117.20 2k1s h ALA 91 Ca 0.11 -0.29 -0.13 0.00 0.00 0.00 0.00 54.91 54.60 2k1s h ALA 91 Cb 0.44 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 18.02 2k1s h ALA 91 CO 0.02 0.55 -0.41 0.22 0.00 0.00 0.00 179.25 179.63 2k1s h ASP 92 N 0.84 0.55 -0.39 0.00 3.58 -0.28 -1.78 116.42 118.94 2k1s h ASP 92 Ca 0.16 -0.24 -0.05 0.00 0.42 0.00 0.00 57.03 57.31 2k1s h ASP 92 Cb 0.52 -0.15 -0.02 0.00 1.72 0.00 0.00 39.33 41.40 2k1s h ASP 92 CO 0.03 0.90 0.07 0.28 -2.88 0.00 0.00 179.24 177.63 2k1s h SER 93 N 0.43 0.68 -0.33 2.28 0.02 -0.79 0.14 113.55 115.98 2k1s h SER 93 Ca 0.04 -0.13 -0.07 0.00 -0.84 0.00 0.00 61.79 60.79 2k1s h SER 93 Cb 0.90 -0.18 -0.01 0.00 0.14 0.00 0.00 62.40 63.25 2k1s h SER 93 CO 0.08 0.71 -0.06 0.58 -1.14 0.00 0.00 176.83 177.00 2k1s h VAL 94 N 0.70 1.27 0.36 2.27 2.07 -1.12 -1.30 116.25 120.50 2k1s h VAL 94 Ca 0.15 -1.08 -0.02 0.00 0.82 0.00 0.00 66.70 66.57 2k1s h VAL 94 Cb 0.32 1.31 0.00 0.00 -1.52 0.00 0.00 31.29 31.41 2k1s h VAL 94 CO 0.00 0.35 -0.17 0.00 0.02 0.00 0.00 177.57 177.78 2k1s h ALA 95 N 0.82 -0.48 -0.39 1.67 0.00 -0.86 -1.23 119.26 118.79 2k1s h ALA 95 Ca 0.09 -0.12 0.00 0.00 0.00 0.00 0.00 54.91 54.87 2k1s h ALA 95 Cb 0.54 0.19 -0.02 0.00 0.00 0.00 0.00 17.79 18.50 2k1s h ALA 95 CO 0.03 -0.74 0.25 0.66 0.00 0.00 0.00 179.25 179.45 2k1s h SER 96 N -0.54 0.46 -0.36 0.00 4.64 -0.78 0.17 113.55 117.13 2k1s h SER 96 Ca -0.05 -0.01 0.00 0.00 -0.47 0.00 0.00 61.79 61.26 2k1s h SER 96 Cb 0.40 -0.11 -0.02 0.00 -0.31 0.00 0.00 62.40 62.36 2k1s h SER 96 CO 0.08 0.34 0.24 0.00 -0.87 0.00 0.00 176.83 176.62 2k1s h ALA 97 N 1.74 0.46 -0.43 5.18 0.00 -0.92 -2.00 119.26 123.30 2k1s h ALA 97 Ca 0.14 -0.03 -0.04 0.00 0.00 0.00 0.00 54.91 54.98 2k1s h ALA 97 Cb -0.05 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 17.58 2k1s h ALA 97 CO -0.03 -0.08 0.10 -0.07 0.00 0.00 0.00 179.25 179.17 2k1s h LEU 98 N 0.49 0.65 -1.94 0.00 3.38 0.11 -2.71 115.31 115.30 2k1s h LEU 98 Ca 0.13 -0.24 0.10 0.00 0.09 0.00 0.00 57.88 57.96 2k1s h LEU 98 Cb -0.06 -0.17 -0.02 0.00 0.09 0.00 0.00 40.66 40.50 2k1s h LEU 98 CO -0.03 0.72 0.28 0.40 0.09 0.00 0.00 178.44 179.90 2k1s h ILE 99 N 0.55 0.84 0.00 1.22 2.04 -0.52 -0.78 117.51 120.86 2k1s h ILE 99 Ca 0.13 -0.02 0.00 0.00 1.00 0.00 0.00 64.86 65.97 2k1s h ILE 99 Cb 0.33 0.76 0.00 0.00 -0.74 0.00 0.00 36.82 37.17 2k1s h ILE 99 CO 0.00 0.01 0.00 0.74 0.00 0.00 0.00 178.15 178.91 2k1s h THR 100 N 0.07 0.00 -0.01 -0.27 2.02 -1.02 0.17 112.91 113.87 2k1s h THR 100 Ca 0.18 -0.09 0.00 0.00 0.77 0.00 0.00 66.41 67.27 2k1s h THR 100 Cb 0.64 1.02 0.00 0.00 -1.74 0.00 0.00 68.15 68.07 2k1s h THR 100 CO -0.01 0.00 -0.32 0.00 0.37 0.00 0.00 175.52 175.56 2k1s n GLN 101 N -2.95 0.76 0.00 6.66 3.00 -0.30 -4.92 117.38 119.63 2k1s n GLN 101 Ca -0.02 -0.47 0.00 0.00 -0.01 0.00 0.00 57.00 56.50 2k1s n GLN 101 Cb 0.11 -1.49 0.00 0.00 0.00 0.00 0.00 30.24 28.86 2k1s n GLN 101 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.06 177.47 2k1s n GLY 102 N 1.37 1.33 3.69 1.08 0.00 0.59 -5.01 105.19 108.23 2k1s n GLY 102 Ca 0.11 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.77 2k1s n GLY 102 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2k1s s VAL 103 N -2.00 5.38 0.25 1.61 1.01 -1.17 -4.98 120.40 120.49 2k1s s VAL 103 Ca 0.00 0.19 -0.30 0.00 0.00 0.00 0.00 61.98 61.87 2k1s s VAL 103 Cb 0.00 -3.49 -0.10 0.00 0.00 0.00 0.00 36.38 32.79 2k1s s VAL 103 CO 0.00 0.38 1.43 -0.62 0.00 0.00 0.00 175.10 176.29 2k1s s ASP 104 N 0.80 6.67 0.00 3.32 2.15 -1.26 -4.40 116.67 123.95 2k1s s ASP 104 Ca 0.08 2.65 0.28 0.00 0.43 0.00 0.00 52.55 55.99 2k1s s ASP 104 Cb -0.13 -2.62 1.12 0.00 -0.30 0.00 0.00 42.92 40.99 2k1s s ASP 104 CO 0.02 -0.69 1.79 0.00 -0.17 0.00 0.00 175.17 176.11 2k1s n ALA 105 N 2.37 2.78 0.16 3.66 0.00 -1.26 -3.81 120.51 124.41 2k1s n ALA 105 Ca 0.07 -0.35 0.01 0.00 0.00 0.00 0.00 53.44 53.17 2k1s n ALA 105 Cb 0.40 -1.25 0.27 0.00 0.00 0.00 0.00 19.45 18.88 2k1s n ALA 105 CO 0.00 0.00 0.00 0.77 0.00 0.00 0.00 177.50 178.27 2k1s h SER 106 N 1.21 0.00 -0.33 0.00 0.02 -2.02 -2.20 113.55 110.23 2k1s h SER 106 Ca 0.00 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.95 2k1s h SER 106 Cb 0.40 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.94 2k1s h SER 106 CO 0.00 0.48 0.00 -2.11 -1.14 0.00 0.00 176.83 174.06 2k1s n ARG 107 N -3.87 2.16 -3.58 3.45 0.00 -1.25 -4.85 116.66 108.73 2k1s n ARG 107 Ca -0.01 -1.76 -0.40 0.00 -0.00 0.00 0.00 57.85 55.68 2k1s n ARG 107 Cb 0.52 -1.45 -0.11 0.00 -0.00 0.00 0.00 32.46 31.42 2k1s n ARG 107 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.63 178.05 2k1s s ILE 108 N -1.57 5.00 -0.45 8.89 1.01 -0.83 -0.40 121.20 132.85 2k1s s ILE 108 Ca 0.35 -0.30 -0.12 0.00 0.00 0.00 0.00 60.65 60.58 2k1s s ILE 108 Cb 0.20 -3.56 0.08 0.00 0.01 0.00 0.00 42.46 39.19 2k1s s ILE 108 CO 0.28 0.02 0.34 -0.13 0.00 0.00 0.00 174.94 175.45 2k1s s ARG 109 N 1.68 2.79 -0.49 2.79 1.81 0.89 -4.99 118.95 123.43 2k1s s ARG 109 Ca 0.05 -1.44 -0.15 0.00 -1.72 0.00 0.00 55.73 52.47 2k1s s ARG 109 Cb -0.17 -3.98 0.09 0.00 -0.45 0.00 0.00 34.95 30.44 2k1s s ARG 109 CO 0.09 -1.02 0.42 0.95 -0.68 0.00 0.00 175.30 175.05 2k1s s THR 110 N 1.53 5.19 -0.28 0.02 -4.23 -1.26 0.05 115.64 116.66 2k1s s THR 110 Ca 0.04 -1.18 0.03 0.00 -1.18 0.00 0.00 61.69 59.40 2k1s s THR 110 Cb -0.24 -4.16 0.07 0.00 1.34 0.00 0.00 72.50 69.51 2k1s s THR 110 CO 0.04 -0.64 -0.07 -1.10 -0.54 0.00 0.00 174.62 172.30 2k1s s GLN 111 N 1.62 2.10 -0.82 3.99 -0.21 -0.84 -4.95 119.66 120.54 2k1s s GLN 111 Ca 0.04 -1.45 -0.21 0.00 0.02 0.00 0.00 55.36 53.75 2k1s s GLN 111 Cb -0.26 -2.97 0.09 0.00 1.00 0.00 0.00 33.01 30.88 2k1s s GLN 111 CO 0.06 -0.65 1.10 0.20 -2.12 0.00 0.00 175.29 173.88 2k1s s GLY 112 N 1.07 1.58 0.00 3.09 0.00 -1.26 -3.79 107.32 108.01 2k1s s GLY 112 Ca -0.05 -2.28 0.20 0.00 0.00 0.00 0.00 44.72 42.60 2k1s s GLY 112 CO -0.05 2.14 1.14 1.04 0.00 0.00 0.00 173.10 177.37 2k1s n LEU 113 N 7.41 2.70 0.00 0.66 4.77 -1.26 -4.43 117.00 126.84 2k1s n LEU 113 Ca 0.13 -1.02 0.00 0.00 -0.03 0.00 0.00 56.01 55.09 2k1s n LEU 113 Cb 0.48 -0.01 0.00 0.00 -2.33 0.00 0.00 43.42 41.56 2k1s n LEU 113 CO 0.59 0.47 0.00 0.61 -1.33 0.00 0.00 177.39 177.73 2k1s n GLY 114 N 1.14 3.34 1.80 -0.72 0.00 -1.26 -2.14 105.19 107.33 2k1s n GLY 114 Ca 0.12 -0.12 -0.09 0.00 0.00 0.00 0.00 46.02 45.92 2k1s n GLY 114 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 2k1s n PRO 115 N 13.59 2.72 0.12 1.61 -0.04 -1.20 -2.30 135.00 149.49 2k1s n PRO 115 Ca 0.00 -2.33 0.03 0.00 -0.04 0.00 0.00 63.50 61.16 2k1s n PRO 115 Cb 0.00 -1.97 0.41 0.00 -0.04 0.00 0.00 33.50 31.90 2k1s n PRO 115 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 2k1s h ALA 116 N 2.11 1.56 -3.23 0.55 0.00 -1.79 -3.34 119.26 115.11 2k1s h ALA 116 Ca 0.30 -0.17 -0.68 0.00 0.00 0.00 0.00 54.91 54.36 2k1s h ALA 116 Cb 2.13 -0.09 -0.37 0.00 0.00 0.00 0.00 17.79 19.46 2k1s h ALA 116 CO 0.67 0.32 -0.45 -0.80 0.00 0.00 0.00 179.25 178.99 2k1s s ASN 117 N -6.87 4.99 -0.69 0.00 0.01 -1.26 -5.05 114.94 106.06 2k1s s ASN 117 Ca -0.06 -2.86 -0.27 0.00 -0.71 0.00 0.00 52.86 48.96 2k1s s ASN 117 Cb 0.16 -1.79 0.02 0.00 0.41 0.00 0.00 41.25 40.05 2k1s s ASN 117 CO 0.73 -0.34 1.32 -2.84 -1.51 0.00 0.00 177.10 174.46 2k1s s PRO 118 N -0.08 3.21 0.38 -0.60 0.02 -1.26 -4.86 135.00 131.82 2k1s s PRO 118 Ca 0.17 -0.04 0.19 0.00 0.02 0.00 0.00 61.00 61.33 2k1s s PRO 118 Cb -0.22 -4.17 0.70 0.00 0.02 0.00 0.00 34.50 30.83 2k1s s PRO 118 CO -0.03 -2.11 1.74 0.97 -0.33 0.00 0.00 177.00 177.25 2k1s h ILE 119 N 6.14 0.88 -3.66 2.83 2.10 -1.92 -3.46 117.51 120.43 2k1s h ILE 119 Ca -0.27 -1.49 -0.42 0.00 1.08 0.00 0.00 64.86 63.76 2k1s h ILE 119 Cb 1.06 1.91 -0.14 0.00 -1.09 0.00 0.00 36.82 38.56 2k1s h ILE 119 CO 1.25 0.36 -0.57 0.00 -1.08 0.00 0.00 178.15 178.11 2k1s s ALA 120 N -3.64 2.06 -0.23 0.18 0.00 -1.26 -5.09 121.76 113.77 2k1s s ALA 120 Ca -0.00 -1.74 -0.29 0.00 0.00 0.00 0.00 51.96 49.93 2k1s s ALA 120 Cb 0.11 1.04 -0.03 0.00 0.00 0.00 0.00 23.12 24.24 2k1s s ALA 120 CO 0.69 -0.46 1.69 -1.12 0.00 0.00 0.00 175.76 176.55 2k1s s SER 121 N -3.40 6.24 0.36 0.00 0.01 -1.26 -4.85 113.70 110.80 2k1s s SER 121 Ca 0.35 1.60 0.25 0.00 1.31 0.00 0.00 55.95 59.46 2k1s s SER 121 Cb 0.06 -2.53 1.28 0.00 0.21 0.00 0.00 66.02 65.04 2k1s s SER 121 CO 0.16 -1.37 1.77 0.78 0.41 0.00 0.00 173.24 174.99 2k1s h ASN 122 N 11.33 0.00 -0.56 2.44 4.21 -1.96 -2.85 115.58 128.19 2k1s h ASN 122 Ca -0.35 0.00 -0.04 0.00 1.21 0.00 0.00 56.30 57.13 2k1s h ASN 122 Cb 1.16 0.00 -0.03 0.00 -1.12 0.00 0.00 38.32 38.33 2k1s h ASN 122 CO 1.00 0.00 0.23 0.28 -1.29 0.00 0.00 177.43 177.65 2k1s h SER 123 N 0.00 0.81 -2.80 5.81 0.02 -1.95 -3.41 113.55 112.03 2k1s h SER 123 Ca 0.00 -0.11 -0.45 0.00 -0.84 0.00 0.00 61.79 60.39 2k1s h SER 123 Cb 0.11 -0.21 0.05 0.00 0.14 0.00 0.00 62.40 62.49 2k1s h SER 123 CO 0.00 0.74 -0.00 0.42 -1.14 0.00 0.00 176.83 176.84 2k1s s THR 124 N -5.38 3.03 0.11 -2.27 -4.23 -1.08 -5.00 115.64 100.82 2k1s s THR 124 Ca -0.10 -0.53 -0.08 0.00 -1.18 0.00 0.00 61.69 59.80 2k1s s THR 124 Cb 0.16 -3.15 -0.19 0.00 1.34 0.00 0.00 72.50 70.65 2k1s s THR 124 CO 0.80 -0.12 1.27 0.00 -0.54 0.00 0.00 174.62 176.03 2k1s h ALA 125 N 0.06 0.29 -0.14 3.99 0.00 -1.88 -2.67 119.26 118.92 2k1s h ALA 125 Ca -0.44 -0.69 -0.12 0.00 0.00 0.00 0.00 54.91 53.66 2k1s h ALA 125 Cb 1.29 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 19.07 2k1s h ALA 125 CO 0.55 0.76 -0.43 1.05 0.00 0.00 0.00 179.25 181.18 2k1s h GLU 126 N 0.31 0.32 -0.18 0.00 9.09 -1.95 -0.12 114.58 122.05 2k1s h GLU 126 Ca -0.09 -0.16 0.01 0.00 0.05 0.00 0.00 59.36 59.17 2k1s h GLU 126 Cb 1.59 0.00 -0.01 0.00 -1.65 0.00 0.00 28.75 28.68 2k1s h GLU 126 CO 0.18 0.69 0.08 0.78 0.05 0.00 0.00 179.01 180.79 2k1s h GLY 127 N 1.20 0.23 1.02 1.06 0.00 -1.68 0.68 103.07 105.59 2k1s h GLY 127 Ca 0.02 -0.06 -0.04 0.00 0.00 0.00 0.00 47.33 47.25 2k1s h GLY 127 CO 0.07 0.05 0.29 0.50 0.00 0.00 0.00 176.54 177.46 2k1s h LYS 128 N 0.18 1.06 -0.43 4.80 1.57 -1.28 -1.35 116.57 121.12 2k1s h LYS 128 Ca 0.07 -0.19 -0.00 0.00 -1.87 0.00 0.00 60.65 58.66 2k1s h LYS 128 Cb 0.02 -0.18 -0.02 0.00 0.08 0.00 0.00 32.23 32.13 2k1s h LYS 128 CO -0.05 0.87 0.27 0.00 -0.57 0.00 0.00 179.45 179.97 2k1s h ALA 129 N 1.14 0.55 0.00 3.86 0.00 -0.60 0.29 119.26 124.50 2k1s h ALA 129 Ca 0.24 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 55.10 2k1s h ALA 129 Cb 0.20 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 17.81 2k1s h ALA 129 CO -0.02 0.03 0.00 0.37 0.00 0.00 0.00 179.25 179.63 2k1s h GLN 130 N 0.58 0.00 0.02 0.00 4.15 -0.76 -2.99 115.11 116.10 2k1s h GLN 130 Ca 0.16 0.00 -0.29 0.00 0.77 0.00 0.00 58.65 59.29 2k1s h GLN 130 Cb -0.02 0.00 -0.04 0.00 0.21 0.00 0.00 27.48 27.63 2k1s h GLN 130 CO -0.03 0.00 -1.62 -0.97 -1.93 0.00 0.00 178.83 174.28 2k1s h ASN 131 N 0.00 0.05 -1.67 -0.69 -1.24 -0.34 -3.42 115.58 108.27 2k1s h ASN 131 Ca 0.00 -0.10 -0.69 0.00 0.71 0.00 0.00 56.30 56.22 2k1s h ASN 131 Cb 0.64 -0.02 -0.14 0.00 0.73 0.00 0.00 38.32 39.53 2k1s h ASN 131 CO 0.00 1.08 1.53 -0.13 -1.29 0.00 0.00 177.43 178.62 2k1s s ARG 132 N -2.61 3.89 0.12 6.67 0.52 0.95 -4.13 118.95 124.36 2k1s s ARG 132 Ca -0.05 -2.04 -0.20 0.00 -0.52 0.00 0.00 55.73 52.92 2k1s s ARG 132 Cb 0.08 -5.22 0.05 0.00 0.52 0.00 0.00 34.95 30.38 2k1s s ARG 132 CO 0.82 -1.98 0.49 -0.98 0.02 0.00 0.00 175.30 173.67 2k1s s ARG 133 N 3.07 1.12 -0.28 3.54 1.70 -0.91 -3.40 118.95 123.78 2k1s s ARG 133 Ca 0.45 -0.53 -0.13 0.00 -0.47 0.00 0.00 55.73 55.05 2k1s s ARG 133 Cb -0.01 0.50 -0.04 0.00 -0.57 0.00 0.00 34.95 34.84 2k1s s ARG 133 CO -0.01 -0.45 0.28 0.08 -1.08 0.00 0.00 175.30 174.13 2k1s s VAL 134 N -3.46 5.24 -0.46 4.99 1.01 0.15 0.01 120.40 127.88 2k1s s VAL 134 Ca 0.00 0.31 -0.14 0.00 0.00 0.00 0.00 61.98 62.15 2k1s s VAL 134 Cb 0.00 -3.63 0.07 0.00 0.00 0.00 0.00 36.38 32.83 2k1s s VAL 134 CO -0.10 0.17 0.37 -0.70 0.00 0.00 0.00 175.10 174.84 2k1s s GLU 135 N 1.91 2.91 -0.50 2.72 2.12 0.36 -1.56 118.70 126.66 2k1s s GLU 135 Ca 0.11 -1.37 -0.16 0.00 0.36 0.00 0.00 54.97 53.90 2k1s s GLU 135 Cb -0.16 -4.07 0.09 0.00 0.26 0.00 0.00 34.13 30.25 2k1s s GLU 135 CO 0.11 -1.02 0.47 0.42 -0.54 0.00 0.00 175.26 174.70 2k1s s ILE 136 N 1.60 5.16 -0.50 -3.70 1.01 -0.77 -1.53 121.20 122.48 2k1s s ILE 136 Ca 0.04 -1.12 -0.18 0.00 0.00 0.00 0.00 60.65 59.39 2k1s s ILE 136 Cb -0.24 -4.23 0.06 0.00 0.01 0.00 0.00 42.46 38.06 2k1s s ILE 136 CO 0.06 -0.72 0.56 -0.89 0.00 0.00 0.00 174.94 173.94 2k1s s THR 137 N 1.81 4.98 -0.50 2.92 2.01 0.10 -0.19 115.64 126.77 2k1s s THR 137 Ca 0.05 -0.66 -0.21 0.00 0.31 0.00 0.00 61.69 61.18 2k1s s THR 137 Cb -0.25 -4.25 0.04 0.00 0.01 0.00 0.00 72.50 68.05 2k1s s THR 137 CO 0.06 -0.74 0.73 -0.76 -0.69 0.00 0.00 174.62 173.22 2k1s s LEU 138 N 2.34 4.57 0.12 4.42 1.43 0.12 -2.37 118.68 129.30 2k1s s LEU 138 Ca 0.12 -0.56 0.09 0.00 -1.03 0.00 0.00 54.13 52.75 2k1s s LEU 138 Cb -0.21 -2.66 -0.04 0.00 0.03 0.00 0.00 46.19 43.32 2k1s s LEU 138 CO 0.10 -0.96 -0.22 -0.94 0.23 0.00 0.00 176.35 174.57 2k1s s SER 139 N 2.52 2.72 0.11 2.29 1.04 -1.04 -0.87 113.70 120.46 2k1s s SER 139 Ca 0.22 -0.72 -0.31 0.00 0.48 0.00 0.00 55.95 55.62 2k1s s SER 139 Cb -0.16 -0.16 -0.09 0.00 0.10 0.00 0.00 66.02 65.71 2k1s s SER 139 CO 0.16 0.07 1.70 -2.84 0.98 0.00 0.00 173.24 173.31 2k1s s PRO 140 N -2.04 4.18 -0.57 4.02 0.02 -1.26 0.11 135.00 139.46 2k1s s PRO 140 Ca 0.09 2.43 -0.26 0.00 0.02 0.00 0.00 61.00 63.28 2k1s s PRO 140 Cb -0.10 -3.51 -0.05 0.00 0.02 0.00 0.00 34.50 30.87 2k1s s PRO 140 CO 0.05 -0.75 2.14 -0.51 -0.33 0.00 0.00 177.00 177.60 2k1s s LEU 141 N 2.39 3.33 0.26 -5.54 1.43 0.12 -4.78 118.68 115.88 2k1s s LEU 141 Ca 0.75 0.66 0.03 0.00 -1.03 0.00 0.00 54.13 54.54 2k1s s LEU 141 Cb -0.43 -2.52 -0.03 0.00 0.03 0.00 0.00 46.19 43.24 2k1s s LEU 141 CO 0.33 -2.68 0.41 -0.76 0.23 0.00 0.00 176.35 173.88 2k1s s LEU 142 N 10.80 4.23 0.00 1.79 1.43 -1.26 -4.97 118.68 130.70 2k1s s LEU 142 Ca 0.83 0.21 0.00 0.00 -1.03 0.00 0.00 54.13 54.14 2k1s s LEU 142 Cb -0.15 -3.02 0.00 0.00 0.03 0.00 0.00 46.19 43.06 2k1s s LEU 142 CO 0.22 -0.12 0.00 1.21 0.23 0.00 0.00 176.35 177.90 2k1s n GLU 143 N -1.35 -1.23 0.00 1.70 0.00 -1.26 -4.81 120.64 113.69 2k1s n GLU 143 Ca -0.07 0.81 0.00 0.00 0.00 0.00 0.00 57.16 57.90 2k1s n GLU 143 Cb 0.56 -1.50 0.00 0.00 0.00 0.00 0.00 31.44 30.50 2k1s n GLU 143 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.13 177.85 2k1s n HIS 144 N -2.51 0.00 -3.39 4.31 8.25 -1.26 -4.79 115.22 115.82 2k1s n HIS 144 Ca 0.00 0.00 -0.44 0.00 -0.26 0.00 0.00 57.72 57.02 2k1s n HIS 144 Cb 0.28 0.00 -0.06 0.00 1.12 0.00 0.00 29.99 31.33 2k1s n HIS 144 CO 0.00 0.00 0.00 -1.01 0.64 0.00 0.00 176.34 175.97 2k1s s HIS 145 N 0.00 3.32 0.42 4.41 3.76 -1.26 -4.95 115.29 121.00 2k1s s HIS 145 Ca 0.00 -1.51 0.09 0.00 -0.15 0.00 0.00 55.06 53.49 2k1s s HIS 145 Cb 0.00 -3.70 0.90 0.00 1.11 0.00 0.00 32.58 30.89 2k1s s HIS 145 CO 0.00 -1.01 2.03 1.12 -0.85 0.00 0.00 174.74 176.03 2k1s h HIS 146 N 8.70 0.35 -6.37 1.40 2.07 -1.99 -3.47 115.15 115.84 2k1s h HIS 146 Ca -0.26 -0.01 -0.18 0.00 -2.85 0.00 0.00 60.37 57.08 2k1s h HIS 146 Cb 1.09 -0.11 0.01 0.00 2.57 0.00 0.00 27.41 30.96 2k1s h HIS 146 CO 0.71 0.29 -1.08 1.58 -3.07 0.00 0.00 177.93 176.36 2k1s n HIS 147 N -4.42 -1.47 0.01 6.12 -0.00 -1.26 -4.83 115.22 109.37 2k1s n HIS 147 Ca 0.01 0.62 0.00 0.00 -0.00 0.00 0.00 57.72 58.35 2k1s n HIS 147 Cb 0.13 -1.56 0.00 0.00 -0.00 0.00 0.00 29.99 28.56 2k1s n HIS 147 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92 2k1s n HIS 148 N 0.56 -1.28 -1.99 1.57 -0.00 -1.26 -5.25 115.22 107.58 2k1s n HIS 148 Ca -0.03 0.10 0.00 0.00 -0.00 0.00 0.00 57.72 57.78 2k1s n HIS 148 Cb 0.56 0.44 0.00 0.00 -0.00 0.00 0.00 29.99 30.99 2k1s n HIS 148 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92